Abstract
In exploiting state-of-the-art density fitting algorithms, we show that relativistic four-component Dirac-Kohn-Sham computations using -spinor basis sets and Hermite Gaussian fitting functions can readily be applied to large molecular systems, including large clusters of heavy atoms. The inherent accuracy of the fitting procedure is discussed and the techniques to ensure high accuracy are mentioned. The power of the method, with its reduced scaling with respect to size and a prefactor shrunk by several orders of magnitude, is illustrated through some all-electron test calculations on gold clusters up to .
- Received 6 May 2008
DOI:https://doi.org/10.1103/PhysRevB.77.233403
©2008 American Physical Society